ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate

C26H30ClF2N5O2 — CID 134462545

About ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate

ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate (PubChem CID 134462545) has the molecular formula C26H30ClF2N5O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate.

Molecular Properties

• Compound Name: ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
• PubChem CID: 134462545
• Molecular Formula: C26H30ClF2N5O2
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.21
• IUPAC Name: ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
• SMILES: CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NCc1cn[nH]n1)CN1CC(F)C1
• InChI: InChI=1S/C26H30ClF2N5O2/c1-2-36-26(35)19(14-34-15-21(28)16-34)10-22(30-12-23-13-31-33-32-23)9-17-3-5-18(6-4-17)24-11-20(27)7-8-25(24)29/h3-8,11,13,19,21-22,30H,2,9-10,12,14-16H2,1H3,(H,31,32,33)/t19-,22+/m0/s1
• InChIKey: HQOZJEIKPJWPAQ-SIKLNZKXSA-N
• XLogP: 4.19
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

The IUPAC name of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate (CID 134462545) is ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate.

What is the SMILES notation for ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

The canonical SMILES for ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate is CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NCc1cn[nH]n1)CN1CC(F)C1.

What is the InChIKey of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

The InChIKey is HQOZJEIKPJWPAQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H30ClF2N5O2/c1-2-36-26(35)19(14-34-15-21(28)16-34)10-22(30-12-23-13-31-33-32-23)9-17-3-5-18(6-4-17)24-11-20(27)7-8-25(24)29/h3-8,11,13,19,21-22,30H,2,9-10,12,14-16H2,1H3,(H,31,32,33)/t19-,22+/m0/s1.

What are the key properties of ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate has a molecular weight of 518.01 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate is sourced from PubChem (CID 134462545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).